data_18842 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the complex between the PH domain of the Tfb1 subunit from TFIIH and Rad4 ; _BMRB_accession_number 18842 _BMRB_flat_file_name bmr18842.str _Entry_type original _Submission_date 2012-11-16 _Accession_date 2012-11-16 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lafrance-Vanasse Julien . . 2 Arseneault Genevieve . . 3 Cappadocia Laurent . . 4 Legault Pascale . . 5 Omichinski James G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 724 "13C chemical shifts" 552 "15N chemical shifts" 144 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-02-25 update BMRB 'update entry citation' 2013-01-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural and functional evidence that Rad4 competes with Rad2 for binding to the Tfb1 subunit of TFIIH in NER.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23295669 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lafrance-Vanasse Julien . . 2 Arseneault Genevieve . . 3 Cappadocia Laurent . . 4 Legault Pascale . . 5 Omichinski James G. . stop_ _Journal_abbreviation 'Nucleic Acids Res.' _Journal_name_full 'Nucleic acids research' _Journal_volume 41 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2736 _Page_last 2745 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'complex between the PH domain of the Tfb1 subunit from TFIIH and Rad4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Tfb1 $Tfb1 Rad4 $Rad4 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Tfb1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Tfb1 _Molecular_mass 12903.807 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; PSHSGAAIFEKVSGIIAINE DVSPAELTWRSTDGDKVHTV VLSTIDKLQATPASSEKMML RLIGKVDESKKRKDNEGNEV VPKPQRHMFSFNNRTVMDNI KMTLQQIISRYKDADGNSS ; loop_ _Residue_seq_code _Residue_label 1 PRO 2 SER 3 HIS 4 SER 5 GLY 6 ALA 7 ALA 8 ILE 9 PHE 10 GLU 11 LYS 12 VAL 13 SER 14 GLY 15 ILE 16 ILE 17 ALA 18 ILE 19 ASN 20 GLU 21 ASP 22 VAL 23 SER 24 PRO 25 ALA 26 GLU 27 LEU 28 THR 29 TRP 30 ARG 31 SER 32 THR 33 ASP 34 GLY 35 ASP 36 LYS 37 VAL 38 HIS 39 THR 40 VAL 41 VAL 42 LEU 43 SER 44 THR 45 ILE 46 ASP 47 LYS 48 LEU 49 GLN 50 ALA 51 THR 52 PRO 53 ALA 54 SER 55 SER 56 GLU 57 LYS 58 MET 59 MET 60 LEU 61 ARG 62 LEU 63 ILE 64 GLY 65 LYS 66 VAL 67 ASP 68 GLU 69 SER 70 LYS 71 LYS 72 ARG 73 LYS 74 ASP 75 ASN 76 GLU 77 GLY 78 ASN 79 GLU 80 VAL 81 VAL 82 PRO 83 LYS 84 PRO 85 GLN 86 ARG 87 HIS 88 MET 89 PHE 90 SER 91 PHE 92 ASN 93 ASN 94 ARG 95 THR 96 VAL 97 MET 98 ASP 99 ASN 100 ILE 101 LYS 102 MET 103 THR 104 LEU 105 GLN 106 GLN 107 ILE 108 ILE 109 SER 110 ARG 111 TYR 112 LYS 113 ASP 114 ALA 115 ASP 116 GLY 117 ASN 118 SER 119 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 18229 Tfb1 100.00 119 100.00 100.00 5.57e-81 BMRB 19791 Tfb1 96.64 115 100.00 100.00 5.31e-78 BMRB 25540 RNA_polymerase_II_transcription_factor_B_subunit_1 96.64 115 100.00 100.00 5.31e-78 PDB 1Y5O "Nmr Structure Of The Amino-Terminal Domain From The Tfb1 Subunit Of Yeast Tfiih" 95.80 115 100.00 100.00 4.71e-77 PDB 2GS0 "Nmr Structure Of The Complex Between The Ph Domain Of The Tfb1 Subunit From Tfiih And The Activation Domain Of P53" 95.80 115 100.00 100.00 4.71e-77 PDB 2K2U "Nmr Structure Of The Complex Between Tfb1 Subunit Of Tfiih And The Activation Domain Of Vp16" 96.64 115 100.00 100.00 5.31e-78 PDB 2L2I "Nmr Structure Of The Complex Between The Tfb1 Subunit Of Tfiih And The Activation Domain Of Eklf" 96.64 115 100.00 100.00 5.31e-78 PDB 2LOX "Nmr Structure Of The Complex Between The Ph Domain Of The Tfb1 Subunit From Tfiih And Rad2" 100.00 119 100.00 100.00 5.57e-81 PDB 2M14 "Nmr Structure Of The Complex Between The Ph Domain Of The Tfb1 Subunit From Tfiih And Rad4" 100.00 119 100.00 100.00 5.57e-81 PDB 2MKR "Structural Characterization Of A Complex Between The Acidic Transactivation Domain Of Ebna2 And The Tfb1/p62 Subunit Of Tfiih." 96.64 115 100.00 100.00 5.31e-78 PDB 2N0Y "Nmr Structure Of The Complex Between The C-terminal Domain Of The Rift Valley Fever Virus Protein Nss And The Ph Domain Of The " 96.64 115 100.00 100.00 5.31e-78 DBJ GAA22531 "K7_Tfb1p [Saccharomyces cerevisiae Kyokai no. 7]" 95.80 642 100.00 100.00 1.41e-71 EMBL CAY78811 "Tfb1p [Saccharomyces cerevisiae EC1118]" 95.80 642 100.00 100.00 1.41e-71 GB AAA35143 "RNA polymerase II transcription factor b, 73 kDa subunit [Saccharomyces cerevisiae]" 95.80 642 100.00 100.00 1.41e-71 GB AAB64747 "Tfb1: RNA Polymerase II transcription factor B 73 kD subunit (Swiss Prot. accession number P32776) [Saccharomyces cerevisiae]" 95.80 642 100.00 100.00 1.41e-71 GB AAU09707 "YDR311W [Saccharomyces cerevisiae]" 95.80 642 100.00 100.00 1.23e-71 GB AHY75284 "Tfb1p [Saccharomyces cerevisiae YJM993]" 95.80 642 100.00 100.00 1.41e-71 GB AJP38011 "Tfb1p [Saccharomyces cerevisiae YJM1078]" 95.80 642 100.00 100.00 1.41e-71 REF NP_010597 "TFIIH/NER complex subunit TFB1 [Saccharomyces cerevisiae S288c]" 95.80 642 100.00 100.00 1.41e-71 SP P32776 "RecName: Full=RNA polymerase II transcription factor B subunit 1; AltName: Full=General transcription and DNA repair factor IIH" 95.80 642 100.00 100.00 1.41e-71 TPG DAA12150 "TPA: TFIIH/NER complex subunit TFB1 [Saccharomyces cerevisiae S288c]" 95.80 642 100.00 100.00 1.41e-71 stop_ save_ save_Rad4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Rad4 _Molecular_mass 1747.696 _Mol_thiol_state 'not present' _Details . _Residue_count 42 _Mol_residue_sequence ; GSTDDSVEEIQSSEEDYDSE EFEDVTDGNEVAGVEDISVE IK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 74 GLY 2 75 SER 3 76 THR 4 77 ASP 5 78 ASP 6 79 SER 7 80 VAL 8 81 GLU 9 82 GLU 10 83 ILE 11 84 GLN 12 85 SER 13 86 SER 14 87 GLU 15 88 GLU 16 89 ASP 17 90 TYR 18 91 ASP 19 92 SER 20 93 GLU 21 94 GLU 22 95 PHE 23 96 GLU 24 97 ASP 25 98 VAL 26 99 THR 27 100 ASP 28 101 GLY 29 102 ASN 30 103 GLU 31 104 VAL 32 105 ALA 33 106 GLY 34 107 VAL 35 108 GLU 36 109 ASP 37 110 ILE 38 111 SER 39 112 VAL 40 113 GLU 41 114 ILE 42 115 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2M14 "Nmr Structure Of The Complex Between The Ph Domain Of The Tfb1 Subunit From Tfiih And Rad4" 100.00 42 100.00 100.00 9.49e-17 GB AAA34944 "RAD4 protein [Saccharomyces cerevisiae]" 97.62 754 97.56 97.56 1.89e-14 GB AAA34945 "rad4 [Saccharomyces cerevisiae]" 97.62 754 97.56 97.56 1.89e-14 GB AAB64689 "Rad4p: nucleotide excision repair protein [Saccharomyces cerevisiae]" 97.62 754 97.56 97.56 1.80e-14 GB AHY75718 "Rad4p [Saccharomyces cerevisiae YJM993]" 97.62 754 97.56 97.56 1.77e-14 GB EDN63138 "radiation sensitive protein [Saccharomyces cerevisiae YJM789]" 97.62 754 97.56 97.56 1.91e-14 REF NP_011089 "Rad4p [Saccharomyces cerevisiae S288c]" 97.62 754 97.56 97.56 1.80e-14 SP P14736 "RecName: Full=DNA repair protein RAD4 [Saccharomyces cerevisiae S288c]" 97.62 754 97.56 97.56 1.80e-14 TPG DAA07824 "TPA: Rad4p [Saccharomyces cerevisiae S288c]" 97.62 754 97.56 97.56 1.80e-14 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Tfb1 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae $Rad4 'baker's yeast' 4932 Eukaryota Fungi Saccharomyces cerevisiae stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Tfb1 'recombinant technology' E.coli Escherichia coli . pGEX-2TK $Rad4 'recombinant technology' E.coli Escherichia coli . pGEX-2TK stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tfb1 1 mM '[U-100% 13C; U-100% 15N]' $Rad4 1.25 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tfb1 1 mM '[U-100% 13C; U-100% 15N]' $Rad4 1.25 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tfb1 1 mM '[U-100% 15N]' $Rad4 1.25 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tfb1 1.25 mM 'natural abundance' $Rad4 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tfb1 1.25 mM 'natural abundance' $Rad4 1 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Tfb1 1.25 mM 'natural abundance' $Rad4 1 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' EDTA 1 mM 'natural abundance' DTT 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_CcpNMR_2.1 _Saveframe_category software _Name CcpNMR_2.1 _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_3 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_6 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_5 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_4 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_4 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_4 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_4 save_ save_3D_HCCH-COSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_5 save_ save_3D_1H-15N_NOESY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_6 save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_5 save_ save_2D_1H-13C_HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCACB_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-COSY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_17 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_18 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 20 . mM pH 6.5 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_6 $sample_5 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Tfb1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 PRO HA H 4.585 0.010 1 2 1 1 PRO HB2 H 1.933 0.000 2 3 1 1 PRO HB3 H 2.348 0.000 2 4 1 1 PRO HG2 H 2.083 0.000 2 5 1 1 PRO HG3 H 2.049 0.011 2 6 1 1 PRO HD2 H 3.834 0.000 2 7 1 1 PRO HD3 H 3.907 0.000 2 8 1 1 PRO C C 176.937 0.000 1 9 1 1 PRO CA C 63.825 0.000 1 10 1 1 PRO CG C 27.500 0.000 1 11 1 1 PRO CD C 50.919 0.004 1 12 2 2 SER H H 8.096 0.016 1 13 2 2 SER HA H 4.355 0.003 1 14 2 2 SER HB2 H 3.793 0.002 2 15 2 2 SER HB3 H 3.881 0.007 2 16 2 2 SER CA C 58.647 0.058 1 17 2 2 SER CB C 63.504 0.011 1 18 2 2 SER N N 113.417 0.199 1 19 3 3 HIS HA H 4.677 0.007 1 20 3 3 HIS HB2 H 3.004 0.009 2 21 3 3 HIS HB3 H 3.626 0.007 2 22 3 3 HIS HD2 H 7.064 0.006 1 23 3 3 HIS C C 173.601 0.000 1 24 3 3 HIS CA C 56.229 0.045 1 25 3 3 HIS CB C 31.323 0.042 1 26 3 3 HIS CD2 C 117.899 0.026 1 27 4 4 SER H H 7.865 0.006 1 28 4 4 SER HA H 5.483 0.008 1 29 4 4 SER HB2 H 3.874 0.008 2 30 4 4 SER HB3 H 3.918 0.000 2 31 4 4 SER C C 173.624 0.000 1 32 4 4 SER CA C 56.904 0.014 1 33 4 4 SER CB C 65.900 0.074 1 34 4 4 SER N N 113.555 0.030 1 35 5 5 GLY H H 8.370 0.007 1 36 5 5 GLY HA2 H 4.267 0.009 2 37 5 5 GLY HA3 H 4.076 0.006 2 38 5 5 GLY C C 170.915 0.000 1 39 5 5 GLY CA C 45.417 0.031 1 40 5 5 GLY N N 107.050 0.014 1 41 6 6 ALA H H 8.671 0.005 1 42 6 6 ALA HA H 4.953 0.008 1 43 6 6 ALA HB H 1.554 0.005 1 44 6 6 ALA C C 176.816 0.000 1 45 6 6 ALA CA C 52.605 0.025 1 46 6 6 ALA CB C 19.373 0.010 1 47 6 6 ALA N N 125.347 0.025 1 48 7 7 ALA H H 8.391 0.002 1 49 7 7 ALA HA H 4.662 0.008 1 50 7 7 ALA HB H 1.005 0.008 1 51 7 7 ALA C C 176.697 0.000 1 52 7 7 ALA CA C 51.668 0.017 1 53 7 7 ALA CB C 24.048 0.051 1 54 7 7 ALA N N 120.077 0.046 1 55 8 8 ILE H H 9.383 0.003 1 56 8 8 ILE HA H 4.987 0.013 1 57 8 8 ILE HB H 1.591 0.011 1 58 8 8 ILE HG12 H 1.511 0.008 2 59 8 8 ILE HG13 H 0.972 0.009 2 60 8 8 ILE HG2 H 0.617 0.007 1 61 8 8 ILE HD1 H 0.780 0.008 1 62 8 8 ILE C C 175.327 0.000 1 63 8 8 ILE CA C 59.844 0.026 1 64 8 8 ILE CB C 39.589 0.033 1 65 8 8 ILE CG1 C 29.044 0.000 1 66 8 8 ILE CG2 C 17.348 0.008 1 67 8 8 ILE CD1 C 13.759 0.042 1 68 8 8 ILE N N 125.517 0.027 1 69 9 9 PHE H H 8.467 0.009 1 70 9 9 PHE HA H 4.317 0.010 1 71 9 9 PHE HB2 H 2.572 0.002 2 72 9 9 PHE HB3 H 2.745 0.008 2 73 9 9 PHE HD1 H 6.164 0.007 3 74 9 9 PHE HD2 H 6.164 0.007 3 75 9 9 PHE HE1 H 6.565 0.005 3 76 9 9 PHE HE2 H 6.565 0.005 3 77 9 9 PHE HZ H 6.324 0.002 1 78 9 9 PHE C C 173.920 0.000 1 79 9 9 PHE CA C 56.118 0.034 1 80 9 9 PHE CB C 39.825 0.038 1 81 9 9 PHE CD1 C 131.038 0.049 3 82 9 9 PHE CD2 C 131.038 0.049 3 83 9 9 PHE CE1 C 129.201 0.045 3 84 9 9 PHE CE2 C 129.201 0.045 3 85 9 9 PHE CZ C 127.920 0.007 1 86 9 9 PHE N N 128.853 0.054 1 87 10 10 GLU H H 8.769 0.017 1 88 10 10 GLU HA H 3.202 0.007 1 89 10 10 GLU HB2 H 1.585 0.003 2 90 10 10 GLU HB3 H 1.211 0.013 2 91 10 10 GLU HG2 H 0.691 0.006 2 92 10 10 GLU HG3 H 0.954 0.004 2 93 10 10 GLU C C 175.226 0.000 1 94 10 10 GLU CA C 56.680 0.014 1 95 10 10 GLU CB C 26.695 0.014 1 96 10 10 GLU CG C 35.353 0.028 1 97 10 10 GLU N N 126.396 0.065 1 98 11 11 LYS H H 7.931 0.013 1 99 11 11 LYS HA H 3.402 0.005 1 100 11 11 LYS HB2 H 2.186 0.011 2 101 11 11 LYS HB3 H 1.958 0.008 2 102 11 11 LYS HG3 H 1.191 0.006 1 103 11 11 LYS HD2 H 1.554 0.009 2 104 11 11 LYS HD3 H 1.627 0.000 2 105 11 11 LYS HE3 H 2.889 0.005 1 106 11 11 LYS C C 175.596 0.000 1 107 11 11 LYS CA C 58.448 0.023 1 108 11 11 LYS CB C 30.134 0.028 1 109 11 11 LYS CG C 25.698 0.014 1 110 11 11 LYS CD C 29.100 0.000 1 111 11 11 LYS N N 105.585 0.059 1 112 12 12 VAL H H 7.954 0.004 1 113 12 12 VAL HA H 4.417 0.005 1 114 12 12 VAL HB H 2.549 0.005 1 115 12 12 VAL HG1 H 1.134 0.004 2 116 12 12 VAL HG2 H 1.489 0.005 2 117 12 12 VAL C C 175.188 0.000 1 118 12 12 VAL CA C 61.685 0.024 1 119 12 12 VAL CB C 34.179 0.025 1 120 12 12 VAL CG1 C 22.126 0.032 2 121 12 12 VAL CG2 C 22.614 0.027 2 122 12 12 VAL N N 123.819 0.040 1 123 13 13 SER H H 8.895 0.003 1 124 13 13 SER HA H 4.624 0.007 1 125 13 13 SER HB2 H 4.031 0.012 2 126 13 13 SER HB3 H 4.010 0.014 2 127 13 13 SER C C 175.408 0.000 1 128 13 13 SER CA C 59.766 0.018 1 129 13 13 SER CB C 63.591 0.046 1 130 13 13 SER N N 121.981 0.031 1 131 14 14 GLY H H 8.287 0.009 1 132 14 14 GLY HA2 H 4.350 0.010 2 133 14 14 GLY HA3 H 4.149 0.014 2 134 14 14 GLY C C 172.790 0.000 1 135 14 14 GLY CA C 46.537 0.034 1 136 14 14 GLY N N 113.215 0.068 1 137 15 15 ILE H H 8.330 0.004 1 138 15 15 ILE HA H 4.820 0.013 1 139 15 15 ILE HB H 1.647 0.022 1 140 15 15 ILE HG13 H 1.092 0.006 1 141 15 15 ILE HG2 H 0.781 0.004 1 142 15 15 ILE HD1 H 0.782 0.002 1 143 15 15 ILE C C 175.417 0.000 1 144 15 15 ILE CA C 59.303 0.028 1 145 15 15 ILE CB C 41.796 0.000 1 146 15 15 ILE CG1 C 27.400 0.101 1 147 15 15 ILE CG2 C 17.414 0.036 1 148 15 15 ILE CD1 C 12.179 0.021 1 149 15 15 ILE N N 123.244 0.024 1 150 16 16 ILE H H 9.438 0.005 1 151 16 16 ILE HA H 4.967 0.015 1 152 16 16 ILE HB H 1.630 0.013 1 153 16 16 ILE HG12 H 1.570 0.013 2 154 16 16 ILE HG13 H 0.776 0.007 2 155 16 16 ILE HG2 H 0.779 0.005 1 156 16 16 ILE HD1 H 0.158 0.005 1 157 16 16 ILE C C 173.248 0.000 1 158 16 16 ILE CA C 59.812 0.026 1 159 16 16 ILE CB C 41.723 0.063 1 160 16 16 ILE CG1 C 29.775 0.017 1 161 16 16 ILE CG2 C 16.808 0.035 1 162 16 16 ILE CD1 C 13.918 0.038 1 163 16 16 ILE N N 127.640 0.018 1 164 17 17 ALA H H 8.968 0.005 1 165 17 17 ALA HA H 5.105 0.011 1 166 17 17 ALA HB H 1.359 0.008 1 167 17 17 ALA C C 177.510 0.000 1 168 17 17 ALA CA C 51.445 0.322 1 169 17 17 ALA CB C 22.161 0.011 1 170 17 17 ALA N N 127.760 0.041 1 171 18 18 ILE H H 8.665 0.006 1 172 18 18 ILE HA H 4.591 0.015 1 173 18 18 ILE HB H 1.843 0.014 1 174 18 18 ILE HG12 H 0.970 0.011 2 175 18 18 ILE HG13 H 1.520 0.006 2 176 18 18 ILE HG2 H 0.702 0.007 1 177 18 18 ILE HD1 H 0.796 0.008 1 178 18 18 ILE C C 174.334 0.000 1 179 18 18 ILE CA C 60.656 0.031 1 180 18 18 ILE CB C 39.064 0.042 1 181 18 18 ILE CG1 C 29.019 0.051 1 182 18 18 ILE CG2 C 18.098 0.018 1 183 18 18 ILE CD1 C 14.901 0.015 1 184 18 18 ILE N N 122.269 0.032 1 185 19 19 ASN H H 9.378 0.004 1 186 19 19 ASN HA H 5.080 0.016 1 187 19 19 ASN HB2 H 3.122 0.010 2 188 19 19 ASN HB3 H 2.747 0.006 2 189 19 19 ASN HD21 H 7.713 0.001 1 190 19 19 ASN HD22 H 6.862 0.005 1 191 19 19 ASN C C 174.784 0.000 1 192 19 19 ASN CA C 51.638 0.020 1 193 19 19 ASN CB C 39.591 0.022 1 194 19 19 ASN CG C 176.780 0.013 1 195 19 19 ASN N N 127.568 0.025 1 196 19 19 ASN ND2 N 110.676 0.153 1 197 20 20 GLU H H 9.046 0.009 1 198 20 20 GLU HA H 4.703 0.013 1 199 20 20 GLU HB2 H 2.421 0.008 2 200 20 20 GLU HB3 H 2.002 0.004 2 201 20 20 GLU HG2 H 2.070 0.009 2 202 20 20 GLU HG3 H 2.203 0.008 2 203 20 20 GLU C C 176.152 0.000 1 204 20 20 GLU CA C 55.891 0.016 1 205 20 20 GLU CB C 30.867 0.045 1 206 20 20 GLU CG C 39.076 0.034 1 207 20 20 GLU N N 121.587 0.088 1 208 21 21 ASP H H 8.724 0.008 1 209 21 21 ASP HA H 4.619 0.004 1 210 21 21 ASP HB2 H 2.822 0.035 2 211 21 21 ASP HB3 H 2.866 0.030 2 212 21 21 ASP C C 175.688 0.000 1 213 21 21 ASP CA C 55.512 0.021 1 214 21 21 ASP CB C 40.476 0.047 1 215 21 21 ASP N N 121.077 0.112 1 216 22 22 VAL H H 6.844 0.003 1 217 22 22 VAL HA H 4.318 0.005 1 218 22 22 VAL HB H 2.009 0.005 1 219 22 22 VAL HG1 H 0.784 0.006 2 220 22 22 VAL HG2 H 0.835 0.001 2 221 22 22 VAL C C 173.445 0.000 1 222 22 22 VAL CA C 59.049 0.021 1 223 22 22 VAL CB C 34.022 0.011 1 224 22 22 VAL CG1 C 18.045 0.037 2 225 22 22 VAL CG2 C 21.300 0.000 2 226 22 22 VAL N N 113.035 0.046 1 227 23 23 SER H H 8.046 0.002 1 228 23 23 SER HA H 4.735 0.005 1 229 23 23 SER HB2 H 3.739 0.005 2 230 23 23 SER HB3 H 3.614 0.003 2 231 23 23 SER CA C 53.765 0.032 1 232 23 23 SER CB C 64.743 0.026 1 233 23 23 SER N N 114.945 0.006 1 234 24 24 PRO HA H 4.768 0.014 1 235 24 24 PRO HB2 H 1.808 0.017 2 236 24 24 PRO HB3 H 2.134 0.006 2 237 24 24 PRO HG2 H 1.838 0.006 2 238 24 24 PRO HG3 H 1.781 0.004 2 239 24 24 PRO HD3 H 3.480 0.006 1 240 24 24 PRO C C 174.807 0.000 1 241 24 24 PRO CA C 62.760 0.038 1 242 24 24 PRO CB C 34.741 0.068 1 243 24 24 PRO CG C 25.987 0.023 1 244 24 24 PRO CD C 49.714 0.020 1 245 25 25 ALA H H 7.979 0.003 1 246 25 25 ALA HA H 4.515 0.008 1 247 25 25 ALA HB H 1.547 0.005 1 248 25 25 ALA C C 175.790 0.000 1 249 25 25 ALA CA C 52.533 0.004 1 250 25 25 ALA CB C 20.582 0.019 1 251 25 25 ALA N N 120.415 0.019 1 252 26 26 GLU H H 7.851 0.004 1 253 26 26 GLU HA H 5.039 0.007 1 254 26 26 GLU HB2 H 1.714 0.014 2 255 26 26 GLU HB3 H 1.786 0.019 2 256 26 26 GLU HG2 H 1.999 0.008 2 257 26 26 GLU HG3 H 2.355 0.011 2 258 26 26 GLU C C 174.619 0.000 1 259 26 26 GLU CA C 54.029 0.043 1 260 26 26 GLU CB C 34.616 0.067 1 261 26 26 GLU CG C 36.163 0.067 1 262 26 26 GLU N N 115.395 0.029 1 263 27 27 LEU H H 8.898 0.004 1 264 27 27 LEU HA H 5.026 0.013 1 265 27 27 LEU HB2 H 1.628 0.014 2 266 27 27 LEU HB3 H 1.394 0.013 2 267 27 27 LEU HG H 1.407 0.004 1 268 27 27 LEU HD1 H 0.671 0.012 2 269 27 27 LEU HD2 H 0.576 0.006 2 270 27 27 LEU C C 174.740 0.000 1 271 27 27 LEU CA C 53.781 0.023 1 272 27 27 LEU CB C 45.609 0.029 1 273 27 27 LEU CG C 27.392 0.032 1 274 27 27 LEU CD1 C 27.340 0.033 2 275 27 27 LEU CD2 C 25.818 0.028 2 276 27 27 LEU N N 124.661 0.033 1 277 28 28 THR H H 9.283 0.002 1 278 28 28 THR HA H 5.207 0.023 1 279 28 28 THR HB H 3.960 0.006 1 280 28 28 THR HG2 H 1.135 0.005 1 281 28 28 THR C C 172.661 0.000 1 282 28 28 THR CA C 61.178 0.088 1 283 28 28 THR CB C 71.422 0.013 1 284 28 28 THR CG2 C 22.031 0.068 1 285 28 28 THR N N 121.731 0.049 1 286 29 29 TRP H H 9.399 0.009 1 287 29 29 TRP HA H 5.431 0.006 1 288 29 29 TRP HB2 H 2.803 0.012 2 289 29 29 TRP HB3 H 3.153 0.012 2 290 29 29 TRP HD1 H 6.682 0.016 1 291 29 29 TRP HE1 H 9.517 0.004 1 292 29 29 TRP HE3 H 7.357 0.015 1 293 29 29 TRP HZ2 H 7.637 0.014 1 294 29 29 TRP HZ3 H 6.904 0.009 1 295 29 29 TRP HH2 H 7.084 0.007 1 296 29 29 TRP C C 173.939 0.000 1 297 29 29 TRP CA C 55.782 0.049 1 298 29 29 TRP CB C 32.177 0.253 1 299 29 29 TRP CD1 C 123.964 0.054 1 300 29 29 TRP CE3 C 120.453 0.097 1 301 29 29 TRP CZ3 C 121.469 0.047 1 302 29 29 TRP N N 128.950 0.029 1 303 29 29 TRP NE1 N 126.365 0.022 1 304 30 30 ARG H H 7.613 0.003 1 305 30 30 ARG HA H 4.829 0.014 1 306 30 30 ARG HB2 H 1.433 0.009 2 307 30 30 ARG HB3 H 1.559 0.011 2 308 30 30 ARG HG2 H 1.611 0.006 2 309 30 30 ARG HG3 H 1.464 0.015 2 310 30 30 ARG HD2 H 3.110 0.005 2 311 30 30 ARG HD3 H 3.046 0.006 2 312 30 30 ARG HE H 7.130 0.006 1 313 30 30 ARG C C 174.751 0.000 1 314 30 30 ARG CA C 53.389 0.039 1 315 30 30 ARG CB C 33.818 0.020 1 316 30 30 ARG CG C 27.300 0.000 1 317 30 30 ARG CD C 43.284 0.006 1 318 30 30 ARG N N 126.402 0.024 1 319 30 30 ARG NE N 111.049 0.047 1 320 31 31 SER H H 8.086 0.004 1 321 31 31 SER HA H 4.138 0.008 1 322 31 31 SER HB2 H 4.482 0.007 2 323 31 31 SER HB3 H 4.005 0.006 2 324 31 31 SER C C 176.426 0.000 1 325 31 31 SER CA C 58.013 0.019 1 326 31 31 SER CB C 64.081 0.044 1 327 31 31 SER N N 118.353 0.028 1 328 32 32 THR H H 8.556 0.004 1 329 32 32 THR HA H 3.856 0.006 1 330 32 32 THR HB H 4.127 0.003 1 331 32 32 THR HG2 H 1.226 0.008 1 332 32 32 THR C C 175.664 0.000 1 333 32 32 THR CA C 66.142 0.074 1 334 32 32 THR CB C 68.446 0.003 1 335 32 32 THR CG2 C 22.241 0.023 1 336 32 32 THR N N 119.213 0.034 1 337 33 33 ASP H H 8.236 0.007 1 338 33 33 ASP HA H 4.627 0.010 1 339 33 33 ASP HB2 H 2.706 0.008 2 340 33 33 ASP HB3 H 2.777 0.018 2 341 33 33 ASP C C 177.098 0.000 1 342 33 33 ASP CA C 54.367 0.066 1 343 33 33 ASP N N 117.260 0.050 1 344 34 34 GLY H H 7.935 0.003 1 345 34 34 GLY HA2 H 4.133 0.006 2 346 34 34 GLY HA3 H 3.538 0.009 2 347 34 34 GLY C C 173.778 0.000 1 348 34 34 GLY CA C 45.399 0.024 1 349 34 34 GLY N N 109.136 0.033 1 350 35 35 ASP H H 8.271 0.005 1 351 35 35 ASP HA H 4.530 0.008 1 352 35 35 ASP HB2 H 2.659 0.005 2 353 35 35 ASP HB3 H 2.751 0.007 2 354 35 35 ASP C C 175.403 0.000 1 355 35 35 ASP CA C 54.811 0.000 1 356 35 35 ASP CB C 41.042 0.000 1 357 35 35 ASP N N 117.913 0.036 1 358 36 36 LYS H H 7.769 0.003 1 359 36 36 LYS HA H 4.907 0.008 1 360 36 36 LYS HB2 H 2.170 0.004 2 361 36 36 LYS HB3 H 1.933 0.010 2 362 36 36 LYS HG2 H 1.754 0.017 2 363 36 36 LYS HG3 H 1.629 0.006 2 364 36 36 LYS HD3 H 1.994 0.004 1 365 36 36 LYS HE3 H 3.185 0.007 1 366 36 36 LYS C C 174.651 0.000 1 367 36 36 LYS CA C 55.407 0.053 1 368 36 36 LYS CB C 35.834 0.049 1 369 36 36 LYS CG C 25.512 0.010 1 370 36 36 LYS CD C 29.640 0.006 1 371 36 36 LYS CE C 42.208 0.008 1 372 36 36 LYS N N 120.335 0.047 1 373 37 37 VAL H H 8.582 0.006 1 374 37 37 VAL HA H 5.315 0.007 1 375 37 37 VAL HB H 2.043 0.008 1 376 37 37 VAL HG2 H 0.930 0.007 1 377 37 37 VAL C C 175.069 0.000 1 378 37 37 VAL CA C 60.098 0.063 1 379 37 37 VAL CB C 36.058 0.012 1 380 37 37 VAL CG2 C 20.906 0.024 1 381 37 37 VAL N N 121.484 0.069 1 382 38 38 HIS H H 9.621 0.004 1 383 38 38 HIS HA H 5.084 0.008 1 384 38 38 HIS HB2 H 2.830 0.015 2 385 38 38 HIS HB3 H 2.768 0.025 2 386 38 38 HIS HD2 H 6.017 0.004 1 387 38 38 HIS C C 173.268 0.000 1 388 38 38 HIS CA C 56.068 0.024 1 389 38 38 HIS CB C 34.088 0.000 1 390 38 38 HIS CD2 C 116.586 0.060 1 391 38 38 HIS N N 125.660 0.116 1 392 39 39 THR H H 8.527 0.010 1 393 39 39 THR HA H 5.139 0.006 1 394 39 39 THR HB H 3.749 0.006 1 395 39 39 THR HG2 H 0.984 0.008 1 396 39 39 THR C C 173.208 0.000 1 397 39 39 THR CA C 61.518 0.084 1 398 39 39 THR CB C 70.665 0.018 1 399 39 39 THR CG2 C 21.509 0.002 1 400 39 39 THR N N 124.752 0.100 1 401 40 40 VAL H H 9.388 0.006 1 402 40 40 VAL HA H 3.924 0.003 1 403 40 40 VAL HB H 1.788 0.007 1 404 40 40 VAL HG1 H 0.277 0.006 2 405 40 40 VAL HG2 H 0.375 0.006 2 406 40 40 VAL C C 174.731 0.000 1 407 40 40 VAL CA C 60.350 0.016 1 408 40 40 VAL CB C 34.365 0.049 1 409 40 40 VAL CG1 C 19.830 0.058 2 410 40 40 VAL CG2 C 21.276 0.026 2 411 40 40 VAL N N 126.002 0.039 1 412 41 41 VAL H H 9.054 0.003 1 413 41 41 VAL HA H 3.984 0.008 1 414 41 41 VAL HB H 2.021 0.012 1 415 41 41 VAL HG1 H 1.013 0.009 2 416 41 41 VAL HG2 H 0.947 0.003 2 417 41 41 VAL C C 179.410 0.000 1 418 41 41 VAL CA C 63.616 0.049 1 419 41 41 VAL CB C 30.988 0.041 1 420 41 41 VAL CG1 C 22.017 0.018 2 421 41 41 VAL CG2 C 21.035 0.000 2 422 41 41 VAL N N 129.872 0.064 1 423 42 42 LEU H H 9.193 0.005 1 424 42 42 LEU HA H 3.954 0.009 1 425 42 42 LEU HB2 H 1.463 0.009 2 426 42 42 LEU HB3 H 1.800 0.008 2 427 42 42 LEU HG H 1.699 0.008 1 428 42 42 LEU HD1 H 0.699 0.009 2 429 42 42 LEU HD2 H 0.759 0.008 2 430 42 42 LEU C C 176.121 0.000 1 431 42 42 LEU CA C 58.622 0.024 1 432 42 42 LEU CB C 40.823 0.011 1 433 42 42 LEU CG C 27.409 0.000 1 434 42 42 LEU CD1 C 22.995 0.073 2 435 42 42 LEU CD2 C 26.451 0.045 2 436 42 42 LEU N N 130.076 0.028 1 437 43 43 SER H H 6.961 0.004 1 438 43 43 SER HA H 3.944 0.006 1 439 43 43 SER HB3 H 3.792 0.004 1 440 43 43 SER C C 175.455 0.000 1 441 43 43 SER CA C 59.442 0.032 1 442 43 43 SER CB C 61.299 0.023 1 443 43 43 SER N N 109.703 0.017 1 444 44 44 THR H H 7.657 0.004 1 445 44 44 THR HA H 4.519 0.011 1 446 44 44 THR HB H 4.670 0.006 1 447 44 44 THR HG2 H 1.218 0.006 1 448 44 44 THR C C 173.493 0.000 1 449 44 44 THR CA C 62.076 0.019 1 450 44 44 THR CB C 69.788 0.031 1 451 44 44 THR CG2 C 21.059 0.032 1 452 44 44 THR N N 110.409 0.044 1 453 45 45 ILE H H 7.089 0.004 1 454 45 45 ILE HA H 4.325 0.017 1 455 45 45 ILE HB H 2.323 0.009 1 456 45 45 ILE HG12 H 1.717 0.009 2 457 45 45 ILE HG13 H 1.095 0.017 2 458 45 45 ILE HG2 H 0.902 0.008 1 459 45 45 ILE HD1 H 0.600 0.009 1 460 45 45 ILE C C 173.882 0.000 1 461 45 45 ILE CA C 58.040 0.000 1 462 45 45 ILE CB C 36.500 0.000 1 463 45 45 ILE CG1 C 27.189 0.127 1 464 45 45 ILE CG2 C 18.960 0.035 1 465 45 45 ILE CD1 C 8.980 0.013 1 466 45 45 ILE N N 120.972 0.017 1 467 46 46 ASP H H 9.372 0.004 1 468 46 46 ASP HA H 4.662 0.006 1 469 46 46 ASP HB2 H 2.418 0.007 2 470 46 46 ASP HB3 H 2.501 0.024 2 471 46 46 ASP C C 175.424 0.000 1 472 46 46 ASP CA C 55.017 0.057 1 473 46 46 ASP CB C 44.583 0.022 1 474 46 46 ASP N N 126.759 0.046 1 475 47 47 LYS H H 7.522 0.001 1 476 47 47 LYS HA H 4.753 0.008 1 477 47 47 LYS HB2 H 1.833 0.007 2 478 47 47 LYS HB3 H 1.682 0.008 2 479 47 47 LYS HG2 H 1.324 0.006 2 480 47 47 LYS HG3 H 1.179 0.005 2 481 47 47 LYS HE3 H 2.886 0.037 1 482 47 47 LYS C C 172.574 0.000 1 483 47 47 LYS CA C 54.615 0.042 1 484 47 47 LYS CB C 36.196 0.026 1 485 47 47 LYS CG C 24.024 0.071 1 486 47 47 LYS CE C 41.891 0.000 1 487 47 47 LYS N N 111.663 0.022 1 488 48 48 LEU H H 8.938 0.013 1 489 48 48 LEU HA H 5.143 0.010 1 490 48 48 LEU HB2 H 1.298 0.008 2 491 48 48 LEU HB3 H 1.830 0.009 2 492 48 48 LEU HG H 1.579 0.013 1 493 48 48 LEU HD1 H 1.047 0.013 2 494 48 48 LEU HD2 H 0.974 0.026 2 495 48 48 LEU C C 174.770 0.000 1 496 48 48 LEU CA C 52.936 0.034 1 497 48 48 LEU CB C 45.580 0.050 1 498 48 48 LEU CG C 27.494 0.054 1 499 48 48 LEU CD1 C 25.481 0.044 2 500 48 48 LEU CD2 C 27.747 0.069 2 501 48 48 LEU N N 123.295 0.027 1 502 49 49 GLN H H 9.246 0.003 1 503 49 49 GLN HA H 5.512 0.018 1 504 49 49 GLN HB3 H 1.975 0.014 1 505 49 49 GLN HG3 H 2.445 0.013 1 506 49 49 GLN HE21 H 6.912 0.003 1 507 49 49 GLN HE22 H 7.815 0.005 1 508 49 49 GLN C C 174.626 0.000 1 509 49 49 GLN CA C 53.631 0.042 1 510 49 49 GLN CB C 34.089 0.154 1 511 49 49 GLN CG C 33.705 0.155 1 512 49 49 GLN CD C 179.022 0.025 1 513 49 49 GLN N N 120.979 0.019 1 514 49 49 GLN NE2 N 112.153 0.157 1 515 50 50 ALA H H 9.365 0.005 1 516 50 50 ALA HA H 5.808 0.010 1 517 50 50 ALA HB H 1.409 0.006 1 518 50 50 ALA C C 177.277 0.000 1 519 50 50 ALA CA C 50.621 0.053 1 520 50 50 ALA CB C 24.523 0.090 1 521 50 50 ALA N N 122.440 0.030 1 522 51 51 THR H H 8.368 0.005 1 523 51 51 THR HA H 4.615 0.007 1 524 51 51 THR HB H 4.227 0.007 1 525 51 51 THR HG2 H 0.800 0.005 1 526 51 51 THR CA C 59.197 0.023 1 527 51 51 THR CB C 67.937 0.025 1 528 51 51 THR CG2 C 23.710 0.124 1 529 51 51 THR N N 114.289 0.043 1 530 52 52 PRO HA H 4.531 0.010 1 531 52 52 PRO HB2 H 2.368 0.008 2 532 52 52 PRO HB3 H 1.968 0.009 2 533 52 52 PRO HG3 H 1.954 0.006 1 534 52 52 PRO HD2 H 3.780 0.008 2 535 52 52 PRO HD3 H 3.614 0.000 2 536 52 52 PRO C C 178.380 0.000 1 537 52 52 PRO CA C 62.375 0.050 1 538 52 52 PRO CB C 32.640 0.000 1 539 52 52 PRO CG C 27.719 0.066 1 540 52 52 PRO CD C 50.467 0.011 1 541 53 53 ALA H H 9.122 0.001 1 542 53 53 ALA HA H 4.030 0.006 1 543 53 53 ALA HB H 1.443 0.006 1 544 53 53 ALA C C 177.700 0.000 1 545 53 53 ALA CA C 54.795 0.000 1 546 53 53 ALA CB C 18.019 0.007 1 547 53 53 ALA N N 126.235 0.009 1 548 54 54 SER H H 7.620 0.004 1 549 54 54 SER HA H 4.238 0.003 1 550 54 54 SER HB2 H 3.795 0.004 2 551 54 54 SER HB3 H 4.040 0.000 2 552 54 54 SER C C 174.957 0.000 1 553 54 54 SER CA C 58.260 0.000 1 554 54 54 SER CB C 63.120 0.000 1 555 54 54 SER N N 107.216 0.008 1 556 55 55 SER H H 7.676 0.001 1 557 55 55 SER HA H 4.469 0.007 1 558 55 55 SER HB2 H 3.975 0.007 2 559 55 55 SER HB3 H 3.882 0.003 2 560 55 55 SER C C 174.952 0.000 1 561 55 55 SER CA C 57.500 0.016 1 562 55 55 SER CB C 63.801 0.046 1 563 55 55 SER N N 117.523 0.015 1 564 56 56 GLU H H 8.844 0.002 1 565 56 56 GLU HA H 4.179 0.003 1 566 56 56 GLU HB2 H 2.132 0.009 2 567 56 56 GLU HB3 H 2.008 0.005 2 568 56 56 GLU HG2 H 2.286 0.008 2 569 56 56 GLU HG3 H 2.376 0.007 2 570 56 56 GLU C C 177.924 0.000 1 571 56 56 GLU CA C 57.661 0.004 1 572 56 56 GLU CB C 29.829 0.010 1 573 56 56 GLU CG C 36.535 0.070 1 574 56 56 GLU N N 124.557 0.015 1 575 57 57 LYS H H 8.259 0.005 1 576 57 57 LYS HA H 4.296 0.012 1 577 57 57 LYS HB2 H 1.663 0.001 2 578 57 57 LYS HB3 H 1.730 0.003 2 579 57 57 LYS HG2 H 1.478 0.003 2 580 57 57 LYS HG3 H 1.375 0.009 2 581 57 57 LYS HD2 H 1.576 0.004 2 582 57 57 LYS HD3 H 1.653 0.003 2 583 57 57 LYS HE2 H 2.889 0.004 2 584 57 57 LYS HE3 H 2.930 0.000 2 585 57 57 LYS C C 175.667 0.000 1 586 57 57 LYS CA C 55.855 0.018 1 587 57 57 LYS CB C 33.855 0.000 1 588 57 57 LYS CG C 25.273 0.047 1 589 57 57 LYS CD C 29.175 0.000 1 590 57 57 LYS CE C 41.132 0.057 1 591 57 57 LYS N N 119.220 0.019 1 592 58 58 MET H H 8.811 0.001 1 593 58 58 MET HA H 4.288 0.007 1 594 58 58 MET HB2 H 2.419 0.016 2 595 58 58 MET HB3 H 2.090 0.009 2 596 58 58 MET HG2 H 2.313 0.004 1 597 58 58 MET HE H 2.133 0.017 1 598 58 58 MET C C 174.107 0.000 1 599 58 58 MET CA C 55.067 0.024 1 600 58 58 MET CB C 35.381 0.047 1 601 58 58 MET CE C 19.331 0.086 1 602 58 58 MET N N 123.270 0.010 1 603 59 59 MET H H 8.395 0.004 1 604 59 59 MET HA H 5.873 0.010 1 605 59 59 MET HB2 H 2.293 0.011 2 606 59 59 MET HB3 H 2.006 0.012 2 607 59 59 MET HG2 H 2.377 0.005 2 608 59 59 MET HG3 H 2.812 0.009 2 609 59 59 MET HE H 1.849 0.003 1 610 59 59 MET C C 174.459 0.000 1 611 59 59 MET CA C 54.903 0.051 1 612 59 59 MET CB C 39.231 0.089 1 613 59 59 MET CG C 32.485 0.087 1 614 59 59 MET CE C 17.786 0.098 1 615 59 59 MET N N 120.490 0.070 1 616 60 60 LEU H H 9.103 0.002 1 617 60 60 LEU HA H 5.664 0.014 1 618 60 60 LEU HB2 H 1.738 0.010 2 619 60 60 LEU HB3 H 1.881 0.006 2 620 60 60 LEU HG H 1.915 0.008 1 621 60 60 LEU HD1 H 0.919 0.008 2 622 60 60 LEU HD2 H 1.085 0.009 2 623 60 60 LEU C C 175.664 0.000 1 624 60 60 LEU CA C 53.128 0.010 1 625 60 60 LEU CB C 47.435 0.057 1 626 60 60 LEU CG C 26.724 0.056 1 627 60 60 LEU CD1 C 25.658 0.022 2 628 60 60 LEU CD2 C 24.755 0.054 2 629 60 60 LEU N N 118.105 0.029 1 630 61 61 ARG H H 9.287 0.003 1 631 61 61 ARG HA H 5.458 0.011 1 632 61 61 ARG HB2 H 0.954 0.004 2 633 61 61 ARG HB3 H 1.329 0.023 2 634 61 61 ARG HG3 H 1.318 0.000 1 635 61 61 ARG C C 173.515 0.000 1 636 61 61 ARG CA C 54.724 0.042 1 637 61 61 ARG CB C 35.132 0.000 1 638 61 61 ARG N N 120.757 0.027 1 639 62 62 LEU H H 9.307 0.004 1 640 62 62 LEU HA H 5.029 0.011 1 641 62 62 LEU HB2 H 1.758 0.017 2 642 62 62 LEU HB3 H 1.881 0.027 2 643 62 62 LEU HG H 1.859 0.006 1 644 62 62 LEU HD1 H 1.052 0.008 2 645 62 62 LEU HD2 H 0.932 0.005 2 646 62 62 LEU C C 175.440 0.000 1 647 62 62 LEU CA C 54.400 0.000 1 648 62 62 LEU CB C 43.103 0.031 1 649 62 62 LEU CG C 29.639 0.035 1 650 62 62 LEU CD1 C 25.364 0.088 2 651 62 62 LEU CD2 C 27.506 0.015 2 652 62 62 LEU N N 127.139 0.046 1 653 63 63 ILE H H 8.891 0.005 1 654 63 63 ILE HA H 4.588 0.007 1 655 63 63 ILE HB H 1.970 0.013 1 656 63 63 ILE HG13 H 1.228 0.011 1 657 63 63 ILE HG2 H 1.036 0.006 1 658 63 63 ILE HD1 H 0.599 0.006 1 659 63 63 ILE C C 176.319 0.000 1 660 63 63 ILE CA C 59.387 0.034 1 661 63 63 ILE CB C 38.121 0.021 1 662 63 63 ILE CG2 C 17.520 0.092 1 663 63 63 ILE CD1 C 11.641 0.147 1 664 63 63 ILE N N 123.292 0.031 1 665 64 64 GLY H H 9.356 0.004 1 666 64 64 GLY HA2 H 4.694 0.006 2 667 64 64 GLY HA3 H 4.052 0.018 2 668 64 64 GLY C C 172.551 0.000 1 669 64 64 GLY CA C 45.429 0.012 1 670 64 64 GLY N N 115.565 0.041 1 671 65 65 LYS H H 8.361 0.003 1 672 65 65 LYS HA H 4.295 0.006 1 673 65 65 LYS HB2 H 1.593 0.013 2 674 65 65 LYS HB3 H 1.899 0.007 2 675 65 65 LYS HG2 H 1.216 0.013 2 676 65 65 LYS HG3 H 1.420 0.012 2 677 65 65 LYS HD3 H 1.603 0.006 1 678 65 65 LYS HE2 H 2.958 0.006 2 679 65 65 LYS HE3 H 2.868 0.002 2 680 65 65 LYS C C 176.205 0.000 1 681 65 65 LYS CA C 56.588 0.052 1 682 65 65 LYS CB C 34.353 0.059 1 683 65 65 LYS CG C 26.427 0.003 1 684 65 65 LYS CD C 29.539 0.083 1 685 65 65 LYS CE C 42.329 0.011 1 686 65 65 LYS N N 119.442 0.040 1 687 66 66 VAL H H 8.637 0.006 1 688 66 66 VAL HA H 4.086 0.004 1 689 66 66 VAL HB H 1.967 0.007 1 690 66 66 VAL HG1 H 0.838 0.010 2 691 66 66 VAL HG2 H 0.892 0.020 2 692 66 66 VAL C C 175.265 0.000 1 693 66 66 VAL CA C 62.063 0.020 1 694 66 66 VAL CB C 33.264 0.004 1 695 66 66 VAL CG1 C 21.289 0.037 2 696 66 66 VAL CG2 C 21.049 0.000 2 697 66 66 VAL N N 122.131 0.009 1 698 67 67 ASP H H 8.460 0.002 1 699 67 67 ASP HA H 4.727 0.016 1 700 67 67 ASP HB2 H 2.590 0.009 2 701 67 67 ASP HB3 H 2.818 0.009 2 702 67 67 ASP C C 176.708 0.000 1 703 67 67 ASP CA C 53.140 0.000 1 704 67 67 ASP CB C 40.930 0.000 1 705 67 67 ASP N N 125.510 0.029 1 706 68 68 GLU H H 8.752 0.004 1 707 68 68 GLU HA H 4.088 0.005 1 708 68 68 GLU HB2 H 2.173 0.007 2 709 68 68 GLU HB3 H 2.005 0.008 2 710 68 68 GLU HG2 H 2.247 0.008 2 711 68 68 GLU HG3 H 2.366 0.007 2 712 68 68 GLU C C 177.451 0.000 1 713 68 68 GLU CA C 57.855 0.016 1 714 68 68 GLU CB C 29.677 0.090 1 715 68 68 GLU CG C 36.465 0.023 1 716 68 68 GLU N N 124.449 0.014 1 717 69 69 SER H H 8.497 0.003 1 718 69 69 SER HA H 4.329 0.004 1 719 69 69 SER HB2 H 3.980 0.020 2 720 69 69 SER HB3 H 3.966 0.019 2 721 69 69 SER C C 175.277 0.000 1 722 69 69 SER CA C 60.139 0.004 1 723 69 69 SER CB C 63.223 0.007 1 724 69 69 SER N N 115.515 0.020 1 725 70 70 LYS H H 7.689 0.003 1 726 70 70 LYS HA H 4.410 0.007 1 727 70 70 LYS HB2 H 1.760 0.010 2 728 70 70 LYS HB3 H 1.941 0.011 2 729 70 70 LYS HG2 H 1.464 0.010 2 730 70 70 LYS HG3 H 1.352 0.006 2 731 70 70 LYS HD3 H 1.662 0.009 1 732 70 70 LYS C C 177.124 0.000 1 733 70 70 LYS CA C 55.324 0.008 1 734 70 70 LYS N N 121.733 0.022 1 735 71 71 LYS H H 7.750 0.004 1 736 71 71 LYS HA H 4.407 0.006 1 737 71 71 LYS HG3 H 1.368 0.008 1 738 71 71 LYS HD3 H 1.675 0.005 1 739 71 71 LYS C C 176.175 0.000 1 740 71 71 LYS CA C 56.612 0.013 1 741 71 71 LYS CD C 28.750 0.022 1 742 71 71 LYS N N 121.012 0.033 1 743 72 72 ARG H H 8.420 0.002 1 744 72 72 ARG HA H 4.601 0.012 1 745 72 72 ARG HB2 H 1.889 0.007 2 746 72 72 ARG HB3 H 1.763 0.002 2 747 72 72 ARG HG3 H 1.589 0.005 1 748 72 72 ARG HD2 H 3.206 0.004 1 749 72 72 ARG C C 175.228 0.000 1 750 72 72 ARG CA C 54.929 0.003 1 751 72 72 ARG CB C 32.325 0.008 1 752 72 72 ARG CG C 26.943 0.029 1 753 72 72 ARG CD C 43.316 0.059 1 754 72 72 ARG N N 122.064 0.020 1 755 73 73 LYS H H 8.401 0.002 1 756 73 73 LYS HA H 4.933 0.018 1 757 73 73 LYS HB3 H 1.725 0.006 1 758 73 73 LYS HG2 H 1.316 0.003 2 759 73 73 LYS HG3 H 1.425 0.007 2 760 73 73 LYS HD3 H 1.614 0.015 1 761 73 73 LYS HE3 H 2.972 0.000 1 762 73 73 LYS C C 177.010 0.000 1 763 73 73 LYS CA C 55.205 0.034 1 764 73 73 LYS CB C 34.680 0.000 1 765 73 73 LYS N N 121.217 0.023 1 766 74 74 ASP H H 8.582 0.002 1 767 74 74 ASP HA H 4.710 0.050 1 768 74 74 ASP HB2 H 2.638 0.004 2 769 74 74 ASP HB3 H 3.171 0.013 2 770 74 74 ASP C C 177.475 0.000 1 771 74 74 ASP CA C 52.756 0.018 1 772 74 74 ASP CB C 41.022 0.021 1 773 74 74 ASP N N 122.025 0.023 1 774 75 75 ASN H H 8.433 0.006 1 775 75 75 ASN HA H 4.536 0.004 1 776 75 75 ASN HB2 H 2.867 0.006 1 777 75 75 ASN HD21 H 7.657 0.000 1 778 75 75 ASN HD22 H 6.960 0.000 1 779 75 75 ASN C C 175.999 0.000 1 780 75 75 ASN CA C 54.853 0.000 1 781 75 75 ASN CB C 38.132 0.013 1 782 75 75 ASN CG C 177.095 0.008 1 783 75 75 ASN N N 116.228 0.116 1 784 75 75 ASN ND2 N 112.592 0.022 1 785 76 76 GLU H H 8.162 0.001 1 786 76 76 GLU HA H 4.381 0.008 1 787 76 76 GLU HB3 H 1.967 0.003 1 788 76 76 GLU HG2 H 2.225 0.009 1 789 76 76 GLU C C 176.556 0.000 1 790 76 76 GLU CA C 56.163 0.000 1 791 76 76 GLU CG C 36.773 0.005 1 792 76 76 GLU N N 118.958 0.014 1 793 77 77 GLY H H 8.106 0.003 1 794 77 77 GLY HA2 H 3.664 0.004 2 795 77 77 GLY HA3 H 4.205 0.007 2 796 77 77 GLY C C 174.247 0.000 1 797 77 77 GLY CA C 45.210 0.041 1 798 77 77 GLY N N 108.062 0.011 1 799 78 78 ASN H H 8.569 0.004 1 800 78 78 ASN HA H 4.746 0.003 1 801 78 78 ASN HB2 H 2.857 0.007 2 802 78 78 ASN HB3 H 2.663 0.007 2 803 78 78 ASN HD21 H 7.070 0.003 1 804 78 78 ASN HD22 H 8.260 0.004 1 805 78 78 ASN C C 175.035 0.000 1 806 78 78 ASN CA C 52.795 0.007 1 807 78 78 ASN CB C 38.945 0.024 1 808 78 78 ASN CG C 176.970 0.012 1 809 78 78 ASN N N 119.929 0.017 1 810 78 78 ASN ND2 N 117.103 0.183 1 811 79 79 GLU H H 8.691 0.001 1 812 79 79 GLU HA H 4.481 0.012 1 813 79 79 GLU HB3 H 1.932 0.005 1 814 79 79 GLU HG2 H 2.098 0.006 2 815 79 79 GLU HG3 H 2.275 0.003 2 816 79 79 GLU C C 176.302 0.000 1 817 79 79 GLU CA C 56.662 0.008 1 818 79 79 GLU CB C 30.643 0.029 1 819 79 79 GLU CG C 36.887 0.024 1 820 79 79 GLU N N 121.658 0.013 1 821 80 80 VAL H H 8.581 0.010 1 822 80 80 VAL HA H 4.255 0.008 1 823 80 80 VAL HB H 1.959 0.008 1 824 80 80 VAL HG2 H 0.867 0.008 1 825 80 80 VAL C C 175.544 0.000 1 826 80 80 VAL CA C 61.293 0.041 1 827 80 80 VAL CB C 33.543 0.096 1 828 80 80 VAL CG2 C 20.488 0.027 1 829 80 80 VAL N N 123.997 0.144 1 830 81 81 VAL H H 8.407 0.002 1 831 81 81 VAL HA H 4.426 0.005 1 832 81 81 VAL HB H 2.039 0.008 1 833 81 81 VAL HG2 H 0.979 0.010 1 834 81 81 VAL CA C 59.551 0.032 1 835 81 81 VAL CB C 32.894 0.000 1 836 81 81 VAL CG2 C 20.966 0.093 1 837 81 81 VAL N N 126.545 0.027 1 838 82 82 PRO HA H 4.432 0.002 1 839 82 82 PRO HB2 H 2.260 0.000 1 840 82 82 PRO HG2 H 1.948 0.001 2 841 82 82 PRO HG3 H 2.040 0.000 2 842 82 82 PRO HD2 H 3.632 0.013 2 843 82 82 PRO HD3 H 3.853 0.003 2 844 82 82 PRO C C 176.036 0.000 1 845 82 82 PRO CA C 62.565 0.021 1 846 82 82 PRO CG C 27.601 0.001 1 847 82 82 PRO CD C 51.090 0.002 1 848 83 83 LYS H H 8.316 0.001 1 849 83 83 LYS HA H 4.551 0.003 1 850 83 83 LYS HB3 H 1.796 0.004 1 851 83 83 LYS HG3 H 1.528 0.013 1 852 83 83 LYS HD3 H 1.668 0.000 1 853 83 83 LYS CA C 53.779 0.010 1 854 83 83 LYS N N 121.727 0.032 1 855 84 84 PRO HA H 4.293 0.008 1 856 84 84 PRO HB2 H 2.250 0.009 2 857 84 84 PRO HB3 H 1.806 0.002 2 858 84 84 PRO HG3 H 1.942 0.021 1 859 84 84 PRO HD2 H 3.619 0.006 2 860 84 84 PRO HD3 H 3.774 0.011 2 861 84 84 PRO C C 176.883 0.000 1 862 84 84 PRO CA C 62.476 0.010 1 863 84 84 PRO CB C 32.441 0.039 1 864 84 84 PRO CG C 27.460 0.000 1 865 84 84 PRO CD C 50.414 0.053 1 866 85 85 GLN H H 8.471 0.004 1 867 85 85 GLN HA H 4.145 0.004 1 868 85 85 GLN HB2 H 1.931 0.014 2 869 85 85 GLN HB3 H 1.841 0.006 2 870 85 85 GLN HG2 H 2.216 0.008 2 871 85 85 GLN HG3 H 2.339 0.003 2 872 85 85 GLN HE21 H 7.024 0.001 1 873 85 85 GLN HE22 H 7.617 0.003 1 874 85 85 GLN C C 175.026 0.000 1 875 85 85 GLN CA C 56.041 0.007 1 876 85 85 GLN CB C 29.809 0.000 1 877 85 85 GLN CG C 34.104 0.014 1 878 85 85 GLN CD C 180.238 0.012 1 879 85 85 GLN N N 121.423 0.020 1 880 85 85 GLN NE2 N 112.539 0.180 1 881 86 86 ARG H H 8.265 0.004 1 882 86 86 ARG HA H 5.187 0.007 1 883 86 86 ARG HB2 H 1.349 0.008 2 884 86 86 ARG HB3 H 1.649 0.006 2 885 86 86 ARG HG2 H 1.366 0.011 2 886 86 86 ARG HG3 H 1.588 0.007 2 887 86 86 ARG HD2 H 2.875 0.007 2 888 86 86 ARG HD3 H 2.976 0.002 2 889 86 86 ARG C C 175.091 0.000 1 890 86 86 ARG CA C 54.392 0.023 1 891 86 86 ARG CB C 33.428 0.032 1 892 86 86 ARG CG C 27.158 0.047 1 893 86 86 ARG CD C 43.641 0.029 1 894 86 86 ARG N N 120.972 0.063 1 895 87 87 HIS H H 8.590 0.003 1 896 87 87 HIS HA H 4.745 0.010 1 897 87 87 HIS HB2 H 3.215 0.012 2 898 87 87 HIS HB3 H 2.737 0.011 2 899 87 87 HIS HD2 H 6.680 0.007 1 900 87 87 HIS C C 173.730 0.000 1 901 87 87 HIS CA C 54.207 0.019 1 902 87 87 HIS CB C 33.597 0.074 1 903 87 87 HIS CD2 C 117.980 0.071 1 904 87 87 HIS N N 120.390 0.041 1 905 88 88 MET H H 8.716 0.003 1 906 88 88 MET HA H 5.320 0.009 1 907 88 88 MET HB2 H 1.918 0.006 2 908 88 88 MET HB3 H 1.567 0.008 2 909 88 88 MET HG2 H 2.356 0.018 2 910 88 88 MET HG3 H 2.322 0.006 2 911 88 88 MET HE H 1.903 0.004 1 912 88 88 MET C C 173.520 0.000 1 913 88 88 MET CA C 54.782 0.054 1 914 88 88 MET CB C 35.451 0.030 1 915 88 88 MET CG C 32.500 0.004 1 916 88 88 MET CE C 17.811 0.109 1 917 88 88 MET N N 126.611 0.027 1 918 89 89 PHE H H 8.989 0.005 1 919 89 89 PHE HA H 5.210 0.008 1 920 89 89 PHE HB2 H 2.267 0.004 2 921 89 89 PHE HB3 H 2.602 0.019 2 922 89 89 PHE HD1 H 6.838 0.011 3 923 89 89 PHE HD2 H 6.838 0.011 3 924 89 89 PHE HE1 H 6.663 0.007 3 925 89 89 PHE HE2 H 6.663 0.007 3 926 89 89 PHE HZ H 6.599 0.007 1 927 89 89 PHE C C 174.448 0.000 1 928 89 89 PHE CA C 56.452 0.024 1 929 89 89 PHE CB C 44.088 0.044 1 930 89 89 PHE CD1 C 130.891 0.030 3 931 89 89 PHE CD2 C 130.891 0.030 3 932 89 89 PHE CE1 C 129.986 0.025 3 933 89 89 PHE CE2 C 129.986 0.025 3 934 89 89 PHE CZ C 127.335 0.017 1 935 89 89 PHE N N 122.328 0.051 1 936 90 90 SER H H 8.680 0.004 1 937 90 90 SER HA H 5.681 0.013 1 938 90 90 SER HB2 H 3.727 0.007 2 939 90 90 SER HB3 H 3.835 0.006 2 940 90 90 SER C C 173.094 0.000 1 941 90 90 SER CA C 56.645 0.043 1 942 90 90 SER CB C 64.824 0.044 1 943 90 90 SER N N 116.094 0.049 1 944 91 91 PHE H H 9.050 0.009 1 945 91 91 PHE HA H 4.894 0.010 1 946 91 91 PHE HB2 H 3.334 0.009 2 947 91 91 PHE HB3 H 2.821 0.009 2 948 91 91 PHE HD1 H 7.507 0.015 3 949 91 91 PHE HD2 H 7.507 0.015 3 950 91 91 PHE HE1 H 7.102 0.012 3 951 91 91 PHE HE2 H 7.102 0.012 3 952 91 91 PHE HZ H 6.819 0.011 1 953 91 91 PHE C C 174.500 0.000 1 954 91 91 PHE CA C 57.402 0.042 1 955 91 91 PHE CB C 43.327 0.057 1 956 91 91 PHE CD1 C 131.989 0.078 3 957 91 91 PHE CD2 C 131.989 0.078 3 958 91 91 PHE CE1 C 130.151 0.038 3 959 91 91 PHE CE2 C 130.151 0.038 3 960 91 91 PHE CZ C 126.835 0.044 1 961 91 91 PHE N N 120.812 0.025 1 962 92 92 ASN H H 9.135 0.002 1 963 92 92 ASN HA H 5.102 0.007 1 964 92 92 ASN HB2 H 2.919 0.006 1 965 92 92 ASN HD21 H 6.810 0.003 1 966 92 92 ASN HD22 H 7.607 0.002 1 967 92 92 ASN C C 174.901 0.000 1 968 92 92 ASN CA C 52.207 0.004 1 969 92 92 ASN CB C 39.864 0.010 1 970 92 92 ASN CG C 177.065 0.011 1 971 92 92 ASN N N 115.876 0.026 1 972 92 92 ASN ND2 N 111.099 0.179 1 973 93 93 ASN H H 7.271 0.002 1 974 93 93 ASN HA H 4.901 0.007 1 975 93 93 ASN HB2 H 2.859 0.034 2 976 93 93 ASN HB3 H 2.914 0.007 2 977 93 93 ASN HD21 H 7.911 0.005 1 978 93 93 ASN HD22 H 7.210 0.003 1 979 93 93 ASN C C 174.579 0.000 1 980 93 93 ASN CA C 53.028 0.017 1 981 93 93 ASN CB C 41.802 0.006 1 982 93 93 ASN CG C 176.424 0.017 1 983 93 93 ASN N N 118.335 0.024 1 984 93 93 ASN ND2 N 113.903 0.174 1 985 94 94 ARG H H 9.334 0.005 1 986 94 94 ARG HA H 3.865 0.010 1 987 94 94 ARG HB2 H 1.997 0.006 2 988 94 94 ARG HB3 H 1.820 0.002 2 989 94 94 ARG HG3 H 1.789 0.011 1 990 94 94 ARG HD2 H 3.377 0.006 2 991 94 94 ARG HD3 H 3.120 0.006 2 992 94 94 ARG HE H 7.419 0.005 1 993 94 94 ARG C C 176.782 0.000 1 994 94 94 ARG CA C 59.051 0.030 1 995 94 94 ARG CD C 42.507 0.051 1 996 94 94 ARG N N 129.027 0.028 1 997 94 94 ARG NE N 109.917 0.020 1 998 95 95 THR H H 8.000 0.001 1 999 95 95 THR HA H 4.028 0.009 1 1000 95 95 THR HB H 4.329 0.008 1 1001 95 95 THR HG2 H 1.283 0.008 1 1002 95 95 THR C C 176.742 0.000 1 1003 95 95 THR CA C 66.325 0.007 1 1004 95 95 THR CB C 68.281 0.010 1 1005 95 95 THR CG2 C 22.022 0.016 1 1006 95 95 THR N N 115.756 0.083 1 1007 96 96 VAL H H 7.609 0.003 1 1008 96 96 VAL HA H 3.796 0.011 1 1009 96 96 VAL HB H 2.375 0.011 1 1010 96 96 VAL HG1 H 1.283 0.020 2 1011 96 96 VAL HG2 H 1.236 0.006 2 1012 96 96 VAL C C 177.587 0.000 1 1013 96 96 VAL CA C 65.958 0.044 1 1014 96 96 VAL CB C 32.027 0.025 1 1015 96 96 VAL CG1 C 21.448 0.024 2 1016 96 96 VAL CG2 C 22.306 0.062 2 1017 96 96 VAL N N 121.852 0.039 1 1018 97 97 MET H H 7.337 0.004 1 1019 97 97 MET HA H 2.337 0.008 1 1020 97 97 MET HB2 H 1.947 0.003 2 1021 97 97 MET HB3 H 2.340 0.009 2 1022 97 97 MET HG2 H 1.624 0.006 1 1023 97 97 MET HE H 2.074 0.013 1 1024 97 97 MET C C 177.257 0.000 1 1025 97 97 MET CE C 17.748 0.018 1 1026 97 97 MET N N 117.469 0.025 1 1027 98 98 ASP H H 8.729 0.003 1 1028 98 98 ASP HA H 4.316 0.007 1 1029 98 98 ASP HB2 H 2.571 0.005 2 1030 98 98 ASP HB3 H 2.740 0.008 2 1031 98 98 ASP C C 178.771 0.000 1 1032 98 98 ASP CA C 57.554 0.011 1 1033 98 98 ASP CB C 39.779 0.000 1 1034 98 98 ASP N N 118.162 0.037 1 1035 99 99 ASN H H 8.104 0.004 1 1036 99 99 ASN HA H 4.469 0.006 1 1037 99 99 ASN HB2 H 2.784 0.006 2 1038 99 99 ASN HB3 H 3.040 0.007 2 1039 99 99 ASN HD21 H 6.966 0.006 1 1040 99 99 ASN HD22 H 7.469 0.011 1 1041 99 99 ASN C C 178.220 0.000 1 1042 99 99 ASN CA C 56.094 0.022 1 1043 99 99 ASN CB C 38.372 0.042 1 1044 99 99 ASN CG C 176.367 0.002 1 1045 99 99 ASN N N 120.303 0.034 1 1046 99 99 ASN ND2 N 111.373 0.142 1 1047 100 100 ILE H H 8.020 0.004 1 1048 100 100 ILE HA H 3.646 0.005 1 1049 100 100 ILE HB H 1.909 0.009 1 1050 100 100 ILE HG12 H 1.593 0.006 2 1051 100 100 ILE HG13 H 1.299 0.021 2 1052 100 100 ILE HG2 H 0.728 0.005 1 1053 100 100 ILE HD1 H 0.541 0.007 1 1054 100 100 ILE C C 177.361 0.000 1 1055 100 100 ILE CA C 62.746 0.032 1 1056 100 100 ILE CB C 35.702 0.064 1 1057 100 100 ILE CG1 C 28.464 0.033 1 1058 100 100 ILE CG2 C 17.358 0.027 1 1059 100 100 ILE CD1 C 9.698 0.020 1 1060 100 100 ILE N N 121.160 0.048 1 1061 101 101 LYS H H 8.907 0.005 1 1062 101 101 LYS HA H 3.684 0.014 1 1063 101 101 LYS HB2 H 2.143 0.013 2 1064 101 101 LYS HB3 H 1.909 0.012 2 1065 101 101 LYS HG3 H 1.365 0.000 1 1066 101 101 LYS HD3 H 1.554 0.022 1 1067 101 101 LYS HE3 H 2.919 0.015 1 1068 101 101 LYS C C 177.127 0.000 1 1069 101 101 LYS CA C 60.160 0.028 1 1070 101 101 LYS CB C 32.997 0.045 1 1071 101 101 LYS CE C 41.192 0.000 1 1072 101 101 LYS N N 120.747 0.045 1 1073 102 102 MET H H 8.002 0.004 1 1074 102 102 MET HA H 4.245 0.010 1 1075 102 102 MET HB2 H 2.151 0.007 2 1076 102 102 MET HB3 H 2.250 0.010 2 1077 102 102 MET HG2 H 2.623 0.007 2 1078 102 102 MET HG3 H 2.746 0.011 2 1079 102 102 MET HE H 2.097 0.003 1 1080 102 102 MET C C 178.941 0.000 1 1081 102 102 MET CA C 58.367 0.029 1 1082 102 102 MET CB C 32.055 0.061 1 1083 102 102 MET CG C 32.003 0.015 1 1084 102 102 MET CE C 16.869 0.092 1 1085 102 102 MET N N 116.126 0.022 1 1086 103 103 THR H H 7.694 0.007 1 1087 103 103 THR HA H 3.861 0.006 1 1088 103 103 THR HB H 3.989 0.005 1 1089 103 103 THR HG2 H 0.777 0.004 1 1090 103 103 THR C C 176.493 0.000 1 1091 103 103 THR CA C 66.168 0.015 1 1092 103 103 THR CB C 67.923 0.026 1 1093 103 103 THR CG2 C 22.262 0.026 1 1094 103 103 THR N N 117.988 0.051 1 1095 104 104 LEU H H 8.530 0.005 1 1096 104 104 LEU HA H 3.880 0.012 1 1097 104 104 LEU HB2 H 2.154 0.011 2 1098 104 104 LEU HB3 H 1.180 0.013 2 1099 104 104 LEU HG H 1.888 0.000 1 1100 104 104 LEU HD1 H 0.758 0.003 2 1101 104 104 LEU HD2 H 0.823 0.004 2 1102 104 104 LEU C C 178.072 0.000 1 1103 104 104 LEU CA C 58.046 0.013 1 1104 104 104 LEU CB C 42.894 0.040 1 1105 104 104 LEU CD1 C 26.993 0.041 2 1106 104 104 LEU CD2 C 24.802 0.032 2 1107 104 104 LEU N N 119.248 0.060 1 1108 105 105 GLN H H 8.623 0.002 1 1109 105 105 GLN HA H 3.968 0.009 1 1110 105 105 GLN HB2 H 2.082 0.014 2 1111 105 105 GLN HB3 H 2.182 0.014 2 1112 105 105 GLN HG3 H 2.370 0.014 1 1113 105 105 GLN HE21 H 7.392 0.001 1 1114 105 105 GLN HE22 H 6.396 0.002 1 1115 105 105 GLN C C 178.675 0.000 1 1116 105 105 GLN CA C 59.073 0.060 1 1117 105 105 GLN CB C 27.968 0.088 1 1118 105 105 GLN CG C 32.838 0.079 1 1119 105 105 GLN CD C 178.506 0.013 1 1120 105 105 GLN N N 119.071 0.057 1 1121 105 105 GLN NE2 N 108.447 0.171 1 1122 106 106 GLN H H 7.581 0.007 1 1123 106 106 GLN HA H 4.039 0.007 1 1124 106 106 GLN HB2 H 2.165 0.006 2 1125 106 106 GLN HB3 H 2.321 0.007 2 1126 106 106 GLN HG2 H 2.619 0.006 2 1127 106 106 GLN HG3 H 2.419 0.007 2 1128 106 106 GLN HE21 H 6.830 0.002 1 1129 106 106 GLN HE22 H 7.416 0.004 1 1130 106 106 GLN C C 178.677 0.000 1 1131 106 106 GLN CA C 58.715 0.010 1 1132 106 106 GLN CB C 28.464 0.049 1 1133 106 106 GLN CG C 34.056 0.017 1 1134 106 106 GLN CD C 180.227 0.013 1 1135 106 106 GLN N N 117.946 0.020 1 1136 106 106 GLN NE2 N 111.127 0.185 1 1137 107 107 ILE H H 7.801 0.002 1 1138 107 107 ILE HA H 3.465 0.008 1 1139 107 107 ILE HB H 1.689 0.014 1 1140 107 107 ILE HG13 H 0.895 0.031 1 1141 107 107 ILE HG2 H 0.824 0.014 1 1142 107 107 ILE HD1 H 0.643 0.005 1 1143 107 107 ILE C C 177.586 0.000 1 1144 107 107 ILE CA C 65.482 0.036 1 1145 107 107 ILE CB C 39.139 0.008 1 1146 107 107 ILE CG1 C 28.770 0.000 1 1147 107 107 ILE CG2 C 19.100 0.022 1 1148 107 107 ILE CD1 C 15.833 0.024 1 1149 107 107 ILE N N 120.013 0.029 1 1150 108 108 ILE H H 8.734 0.006 1 1151 108 108 ILE HA H 3.784 0.009 1 1152 108 108 ILE HB H 1.883 0.013 1 1153 108 108 ILE HG13 H 1.705 0.012 1 1154 108 108 ILE HG2 H 0.926 0.010 1 1155 108 108 ILE HD1 H 0.792 0.006 1 1156 108 108 ILE C C 179.171 0.000 1 1157 108 108 ILE CA C 65.603 0.062 1 1158 108 108 ILE CB C 38.241 0.047 1 1159 108 108 ILE CG1 C 29.476 0.047 1 1160 108 108 ILE CG2 C 17.339 0.081 1 1161 108 108 ILE CD1 C 15.697 0.101 1 1162 108 108 ILE N N 117.686 0.024 1 1163 109 109 SER H H 7.881 0.003 1 1164 109 109 SER HA H 4.214 0.007 1 1165 109 109 SER HB2 H 4.008 0.016 2 1166 109 109 SER HB3 H 4.048 0.006 2 1167 109 109 SER C C 176.381 0.000 1 1168 109 109 SER CA C 61.564 0.034 1 1169 109 109 SER CB C 62.831 0.034 1 1170 109 109 SER N N 114.198 0.040 1 1171 110 110 ARG H H 7.550 0.002 1 1172 110 110 ARG HA H 4.137 0.005 1 1173 110 110 ARG HB2 H 1.681 0.004 1 1174 110 110 ARG HG2 H 1.687 0.008 2 1175 110 110 ARG HG3 H 1.552 0.003 2 1176 110 110 ARG HD2 H 3.011 0.008 2 1177 110 110 ARG HD3 H 3.168 0.004 2 1178 110 110 ARG HE H 7.079 0.003 1 1179 110 110 ARG C C 178.636 0.000 1 1180 110 110 ARG CA C 58.376 0.013 1 1181 110 110 ARG CB C 29.850 0.040 1 1182 110 110 ARG CG C 27.141 0.016 1 1183 110 110 ARG CD C 43.894 0.065 1 1184 110 110 ARG N N 121.010 0.021 1 1185 110 110 ARG NE N 111.131 0.018 1 1186 111 111 TYR H H 7.496 0.003 1 1187 111 111 TYR HA H 4.795 0.009 1 1188 111 111 TYR HB2 H 3.068 0.008 2 1189 111 111 TYR HB3 H 3.417 0.008 2 1190 111 111 TYR HD1 H 7.103 0.011 3 1191 111 111 TYR HD2 H 7.103 0.011 3 1192 111 111 TYR HE1 H 6.728 0.014 3 1193 111 111 TYR HE2 H 6.728 0.014 3 1194 111 111 TYR C C 176.218 0.000 1 1195 111 111 TYR CA C 57.574 0.034 1 1196 111 111 TYR CB C 37.492 0.045 1 1197 111 111 TYR CD1 C 131.845 0.036 3 1198 111 111 TYR CD2 C 131.845 0.036 3 1199 111 111 TYR CE1 C 117.719 0.000 3 1200 111 111 TYR CE2 C 117.719 0.000 3 1201 111 111 TYR N N 117.243 0.024 1 1202 112 112 LYS H H 7.755 0.011 1 1203 112 112 LYS HA H 4.334 0.009 1 1204 112 112 LYS HB3 H 1.960 0.005 1 1205 112 112 LYS HG2 H 1.585 0.006 2 1206 112 112 LYS HG3 H 1.694 0.008 2 1207 112 112 LYS HD3 H 1.816 0.004 1 1208 112 112 LYS HE3 H 3.104 0.001 1 1209 112 112 LYS C C 177.437 0.000 1 1210 112 112 LYS CA C 57.630 0.063 1 1211 112 112 LYS CB C 32.590 0.000 1 1212 112 112 LYS CG C 24.881 0.052 1 1213 112 112 LYS CD C 29.007 0.046 1 1214 112 112 LYS CE C 41.893 0.033 1 1215 112 112 LYS N N 121.040 0.080 1 1216 113 113 ASP H H 8.246 0.002 1 1217 113 113 ASP HA H 4.637 0.000 1 1218 113 113 ASP HB2 H 2.701 0.007 2 1219 113 113 ASP HB3 H 2.774 0.012 2 1220 113 113 ASP C C 176.587 0.000 1 1221 113 113 ASP CB C 41.093 0.053 1 1222 113 113 ASP N N 120.593 0.022 1 1223 114 114 ALA H H 8.038 0.002 1 1224 114 114 ALA HA H 4.349 0.011 1 1225 114 114 ALA HB H 1.491 0.006 1 1226 114 114 ALA C C 178.004 0.000 1 1227 114 114 ALA CA C 52.886 0.002 1 1228 114 114 ALA CB C 19.265 0.017 1 1229 114 114 ALA N N 123.721 0.020 1 1230 115 115 ASP H H 8.254 0.003 1 1231 115 115 ASP HA H 4.639 0.006 1 1232 115 115 ASP HB2 H 2.784 0.004 2 1233 115 115 ASP HB3 H 2.733 0.011 2 1234 115 115 ASP C C 177.129 0.000 1 1235 115 115 ASP CA C 54.806 0.000 1 1236 115 115 ASP CB C 41.238 0.000 1 1237 115 115 ASP N N 119.260 0.016 1 1238 116 116 GLY H H 8.261 0.002 1 1239 116 116 GLY HA2 H 3.985 0.001 1 1240 116 116 GLY C C 174.403 0.000 1 1241 116 116 GLY N N 108.892 0.016 1 1242 117 117 ASN H H 8.325 0.001 1 1243 117 117 ASN HA H 4.782 0.038 1 1244 117 117 ASN HB3 H 2.847 0.034 1 1245 117 117 ASN HD21 H 7.650 0.000 1 1246 117 117 ASN HD22 H 6.952 0.006 1 1247 117 117 ASN C C 175.393 0.000 1 1248 117 117 ASN CA C 53.211 0.000 1 1249 117 117 ASN CB C 39.177 0.008 1 1250 117 117 ASN CG C 177.343 0.007 1 1251 117 117 ASN N N 118.783 0.010 1 1252 117 117 ASN ND2 N 113.002 0.085 1 1253 118 118 SER H H 8.326 0.002 1 1254 118 118 SER HA H 4.560 0.000 1 1255 118 118 SER HB2 H 3.934 0.000 1 1256 118 118 SER C C 173.822 0.000 1 1257 118 118 SER CA C 58.258 0.000 1 1258 118 118 SER CB C 63.837 0.000 1 1259 118 118 SER N N 116.594 0.002 1 1260 119 119 SER H H 8.020 0.002 1 1261 119 119 SER HA H 4.313 0.000 1 1262 119 119 SER HB2 H 3.881 0.000 1 1263 119 119 SER CA C 59.963 0.000 1 1264 119 119 SER CB C 64.690 0.000 1 1265 119 119 SER N N 123.224 0.024 1 stop_ save_ save_assigned_chem_shift_list_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_6 $sample_5 $sample_3 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Rad4 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 90 17 TYR H H 7.929 0.005 1 2 90 17 TYR HA H 4.425 0.000 1 3 90 17 TYR HB2 H 3.023 0.000 2 4 90 17 TYR HB3 H 2.883 0.000 2 5 90 17 TYR HD1 H 7.016 0.000 3 6 90 17 TYR HD2 H 7.016 0.000 3 7 90 17 TYR HE1 H 6.714 0.000 3 8 90 17 TYR HE2 H 6.714 0.000 3 9 90 17 TYR C C 175.731 0.000 1 10 90 17 TYR CA C 58.120 0.026 1 11 90 17 TYR CB C 38.465 0.018 1 12 90 17 TYR CD1 C 132.249 0.000 3 13 90 17 TYR CD2 C 132.249 0.000 3 14 90 17 TYR CE1 C 117.801 0.000 3 15 90 17 TYR CE2 C 117.801 0.000 3 16 90 17 TYR N N 120.385 0.008 1 17 91 18 ASP H H 8.213 0.005 1 18 91 18 ASP HA H 4.641 0.000 1 19 91 18 ASP HB2 H 2.554 0.000 2 20 91 18 ASP HB3 H 2.708 0.000 2 21 91 18 ASP C C 176.346 0.000 1 22 91 18 ASP CA C 54.487 0.035 1 23 91 18 ASP CB C 41.223 0.100 1 24 91 18 ASP N N 120.820 0.026 1 25 92 19 SER H H 8.009 0.005 1 26 92 19 SER HA H 4.325 0.000 1 27 92 19 SER HB2 H 3.921 0.000 2 28 92 19 SER HB3 H 3.790 0.000 2 29 92 19 SER C C 174.955 0.000 1 30 92 19 SER CA C 59.054 0.033 1 31 92 19 SER CB C 63.556 0.055 1 32 92 19 SER N N 115.251 0.007 1 33 93 20 GLU H H 8.198 0.005 1 34 93 20 GLU HA H 4.291 0.000 1 35 93 20 GLU HB2 H 1.902 0.000 2 36 93 20 GLU HB3 H 2.005 0.000 2 37 93 20 GLU HG2 H 2.191 0.000 2 38 93 20 GLU HG3 H 2.244 0.000 2 39 93 20 GLU C C 176.496 0.000 1 40 93 20 GLU CA C 56.168 0.027 1 41 93 20 GLU CB C 30.059 0.066 1 42 93 20 GLU CG C 36.202 0.000 1 43 93 20 GLU N N 121.662 0.024 1 44 94 21 GLU H H 8.216 0.005 1 45 94 21 GLU HA H 4.268 0.000 1 46 94 21 GLU HB2 H 1.843 0.000 2 47 94 21 GLU HB3 H 1.737 0.000 2 48 94 21 GLU HG2 H 2.144 0.000 2 49 94 21 GLU HG3 H 2.037 0.000 2 50 94 21 GLU C C 174.905 0.000 1 51 94 21 GLU CA C 56.512 0.072 1 52 94 21 GLU CB C 30.136 0.072 1 53 94 21 GLU CG C 36.343 0.000 1 54 94 21 GLU N N 121.057 0.015 1 55 95 22 PHE H H 7.733 0.005 1 56 95 22 PHE HA H 4.398 0.000 1 57 95 22 PHE HB2 H 2.626 0.000 2 58 95 22 PHE HB3 H 2.694 0.000 2 59 95 22 PHE HD1 H 6.907 0.000 3 60 95 22 PHE HD2 H 6.907 0.000 3 61 95 22 PHE HE1 H 7.011 0.000 3 62 95 22 PHE HE2 H 7.011 0.000 3 63 95 22 PHE HZ H 7.141 0.000 1 64 95 22 PHE C C 175.244 0.000 1 65 95 22 PHE CA C 58.260 0.087 1 66 95 22 PHE CB C 42.915 0.060 1 67 95 22 PHE CD1 C 130.822 0.000 3 68 95 22 PHE CD2 C 130.822 0.000 3 69 95 22 PHE CE1 C 130.482 0.000 3 70 95 22 PHE CE2 C 130.482 0.000 3 71 95 22 PHE CZ C 128.172 0.000 1 72 95 22 PHE N N 117.297 0.023 1 73 96 23 GLU H H 8.962 0.008 1 74 96 23 GLU HA H 4.749 0.000 1 75 96 23 GLU HB3 H 2.031 0.000 1 76 96 23 GLU HG2 H 2.163 0.000 2 77 96 23 GLU HG3 H 2.268 0.000 2 78 96 23 GLU C C 175.769 0.000 1 79 96 23 GLU CA C 53.648 0.048 1 80 96 23 GLU CB C 32.696 0.065 1 81 96 23 GLU CG C 35.444 0.015 1 82 96 23 GLU N N 119.476 0.054 1 83 97 24 ASP H H 8.887 0.005 1 84 97 24 ASP HA H 4.736 0.014 1 85 97 24 ASP HB2 H 2.579 0.014 2 86 97 24 ASP HB3 H 2.716 0.015 2 87 97 24 ASP C C 176.527 0.000 1 88 97 24 ASP CA C 55.523 0.066 1 89 97 24 ASP CB C 40.399 0.098 1 90 97 24 ASP N N 123.588 0.033 1 91 98 25 VAL H H 8.583 0.013 1 92 98 25 VAL HA H 4.276 0.000 1 93 98 25 VAL HB H 2.015 0.000 1 94 98 25 VAL HG1 H 0.896 0.000 2 95 98 25 VAL HG2 H 0.842 0.000 2 96 98 25 VAL C C 175.878 0.000 1 97 98 25 VAL CA C 62.119 0.073 1 98 98 25 VAL CB C 31.604 0.084 1 99 98 25 VAL CG1 C 21.630 0.069 2 100 98 25 VAL CG2 C 21.723 0.162 2 101 98 25 VAL N N 123.375 0.049 1 102 99 26 THR H H 8.296 0.005 1 103 99 26 THR HA H 4.393 0.000 1 104 99 26 THR HB H 4.302 0.000 1 105 99 26 THR HG2 H 1.187 0.000 1 106 99 26 THR C C 173.948 0.000 1 107 99 26 THR CA C 61.672 0.067 1 108 99 26 THR CB C 70.234 0.071 1 109 99 26 THR CG2 C 21.633 0.048 1 110 99 26 THR N N 118.694 0.011 1 111 100 27 ASP H H 8.308 0.005 1 112 100 27 ASP HA H 4.601 0.000 1 113 100 27 ASP HB2 H 2.705 0.000 2 114 100 27 ASP HB3 H 2.606 0.000 2 115 100 27 ASP C C 176.747 0.000 1 116 100 27 ASP CA C 54.386 0.016 1 117 100 27 ASP CB C 41.433 0.023 1 118 100 27 ASP N N 119.986 0.019 1 119 101 28 GLY H H 8.342 0.005 1 120 101 28 GLY HA2 H 3.877 0.000 1 121 101 28 GLY C C 174.009 0.000 1 122 101 28 GLY CA C 45.273 0.176 1 123 101 28 GLY N N 109.026 0.011 1 124 102 29 ASN H H 8.337 0.005 1 125 102 29 ASN HA H 4.692 0.000 1 126 102 29 ASN HB2 H 2.782 0.000 2 127 102 29 ASN HB3 H 2.727 0.000 2 128 102 29 ASN HD21 H 7.550 0.007 1 129 102 29 ASN HD22 H 6.867 0.004 1 130 102 29 ASN C C 175.182 0.000 1 131 102 29 ASN CA C 53.204 0.031 1 132 102 29 ASN CB C 39.043 0.041 1 133 102 29 ASN N N 118.494 0.007 1 134 102 29 ASN ND2 N 112.481 0.056 1 135 103 30 GLU H H 8.486 0.005 1 136 103 30 GLU HA H 4.273 0.000 1 137 103 30 GLU HB2 H 1.911 0.000 2 138 103 30 GLU HB3 H 2.018 0.000 2 139 103 30 GLU HG2 H 2.216 0.000 1 140 103 30 GLU C C 176.360 0.000 1 141 103 30 GLU CA C 56.736 0.008 1 142 103 30 GLU CB C 29.995 0.095 1 143 103 30 GLU CG C 36.148 0.000 1 144 103 30 GLU N N 121.383 0.011 1 145 104 31 VAL H H 8.124 0.005 1 146 104 31 VAL HA H 4.082 0.000 1 147 104 31 VAL HB H 2.053 0.000 1 148 104 31 VAL HG1 H 0.902 0.000 2 149 104 31 VAL HG2 H 0.901 0.000 2 150 104 31 VAL C C 175.706 0.000 1 151 104 31 VAL CA C 61.924 0.035 1 152 104 31 VAL CB C 32.747 0.040 1 153 104 31 VAL CG1 C 21.264 0.000 2 154 104 31 VAL CG2 C 20.392 0.103 2 155 104 31 VAL N N 121.271 0.010 1 stop_ save_